N-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazole-3-carboxamide

• ChemBase编号: 495607
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(n[nH]c2c1cccc2)C(=O)Nc1ccc(CN2CCOCC2)cc1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)Nc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C19H20N4O2/c24-19(18-16-3-1-2-4-17(16)21-22-18)20-15-7-5-14(6-8-15)13-23-9-11-25-12-10-23/h1-8H,9-13H2,(H,20,24)(H,21,22)
• InChIKey: JSFFESUEQFNIQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazole-3-carboxamide
• IUPAC传统名: N-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazole-3-carboxamide
• 别名: N-[4-(4-morpholinylmethyl)phenyl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.832482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1351708
• LogD (pH = 7.4): 2.3885462
• Log P: 2.4969392
• 摩尔折射率: 98.8518 cm^3
• 极化性: 37.96427 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.0
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4